MolNFT v1 · #90340 · protein
Crystal structure of a L-xylulose reductase from mycobacterium smegmatis
4EGF: “Crystal structure of a L-xylulose reductase from mycobacterium smegmatis”. X-ray diffraction, 20 pockets (best druggability 0.84). MolNFT v1 #90340 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4EGF
- Type
- protein
- Length
- 2,050 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- L-xylulose reductase
- EC
- 1.1.1.10
- UniProt
- A0QXD6
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, E, F, H | L-xylulose reductase (EC 1.1.1.10) | protein | 257 | 52% helix, 16% strand | A0QXD6 |
| D | L-xylulose reductase (EC 1.1.1.10) | protein | 253 | 51% helix, 17% strand | A0QXD6 |
| G | L-xylulose reductase (EC 1.1.1.10) | protein | 255 | 51% helix, 17% strand | A0QXD6 |
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1137 | 0.84 | 0.84 | 65 | empty |
| 2 | 1081 | 0.83 | 0.84 | 73 | empty |
| 3 | 664 | 0.75 | 0.81 | 63 | empty |
| 4 | 595 | 0.75 | 0.82 | 58 | empty |
| 5 | 559 | 0.74 | 0.82 | 49 | empty |
Interfaces
14 interfaces between chains.
- A–C · 1636 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1634 Ų buried · 12 hydrogen bonds · protein-protein
- E–G · 1634 Ų buried · 11 hydrogen bonds · protein-protein
- F–H · 1599 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1533 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4EGF · Crystal structure of a L-xylulose reductase from Mycobacterium smegmatis · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A0QXD6
- Elsewhere: RCSB PDB 4EGF · PDBe 4EGF · UniProt A0QXD6
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